3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide

C20H17F2N5O3 — CID 10835535

IUPAC3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(OC)c2F)c1
InChIInChI=1S/C20H17F2N5O3/c1-28-16-14(21)19(29-12-6-2-4-10(8-12)17(23)24)27-20(15(16)22)30-13-7-3-5-11(9-13)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
InChIKeyBFJZBNCCNIPTEK-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.52
Rot. Bonds7

About 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10835535) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10835535
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(OC)c2F)c1
InChIInChI=1S/C20H17F2N5O3/c1-28-16-14(21)19(29-12-6-2-4-10(8-12)17(23)24)27-20(15(16)22)30-13-7-3-5-11(9-13)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
InChIKeyBFJZBNCCNIPTEK-UHFFFAOYSA-N
XLogP3.52
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide (CID 10835535) is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(/C(N)=N/[H])c3)c(F)c(OC)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is BFJZBNCCNIPTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-28-16-14(21)19(29-12-6-2-4-10(8-12)17(23)24)27-20(15(16)22)30-13-7-3-5-11(9-13)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 413.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methoxy-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10835535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).